2-Acetyl-1,3-cyclohexanedione | C8H10O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I8F7
FormulaC8H10O3
IUPAC InChI Key
CHNXDYRMRBQOEF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H10O3/c1-5(9)8-6(10)3-2-4-7(8)11/h8H,2-4H2,1H3
IUPAC Name
2-acetylcyclohexane-1,3-dione
Common Name2-Acetyl-1,3-cyclohexanedione
Canonical SMILES (Daylight)
CC(=O)C1C(=O)CCCC1=O
Number of atoms21
Net Charge0
Forcefieldmultiple
Molecule ID51988
ChemSpider ID121746
ChEMBL ID 167675
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time8:46:29 (hh:mm:ss)

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